研究方向为理论与计算化学，主要从事低维功能材料逆向设计，揭示了二维硼超晶格结构及生长机制；预测了一系列低维磁性材料并提出轨道描述符；提出了低维功能材料的物性调控策略。
[1] Haifeng Lv#; Caiyun Chen#; Wenbin Li; Zhiwen Zhuo; Peng Cheng; Yiqi Zhang; Baojie Feng; Kehui Wu*; Xiaojun Wu*; Lan Chen*; Selective binding and periodic arrangement of magic boron clusters on monolayer borophene, Proceedings of the National Academy of Sciences of the United States of America, 2023, 120(11): e2215131120
[2] Caiyun Chen#; Haifeng Lv#; Ping Zhang; Zhiwen Zhuo; Yu Wang; Chen Ma; Wenbin Li; Xuguang Wang; Baojie Feng; Peng Cheng; Xiaojun Wu*; Kehui Wu*; Lan Chen*; Synthesis of bilayer borophene, Nature Chemistry, 2021, 14(1): 25-31
[3] Yuhua Liu#; Haifeng Lv#; Bingkai Yuan#; Yang Liu; Yuqiao Guo*; Yue Lin; Xiaolin Tai; Yongliang Qin; Jing Peng; Jiyin Zhao; Yueqi Su; Kai Chen; Wangsheng Chu; Wensheng Yan; Xiaojun Wu*; Changzheng Wu*; Yi Xie ; Room-temperature long-range ferromagnetic order in a confined molecular monolayer, Nature Physics, 2024, 20(2): 281-286